Glucoolitoriside

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Basic information

CAS: 39028-64-3
Standard SMILES: CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIKey: QEGHFQALIAPKGC-UHFFFAOYSA-N
Molecular formula: C41H62O19
Average molar mass: 858.9 g/mol
Monoisotopic mass: 858.38852974

Overview

from Adonis mongolica Sim

Names & identifiers

Preferred name: Glucoolitoriside
IUPAC: 3-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Names & synonyms

Glucoolitoriside39028-64-3RefChem:143614Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-2,6-dideoxy-beta-D-xylo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-3-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeDTXSID009598673-{[hexopyranosyl-(1->3)hexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide

Database identifiers

CAS: 39028-64-3
PubChem CID: 190986
DTXSID: DTXSID00959867

Properties

Computed structural properties

XLogP: -2.9
Topological polar surface area: 301 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 19
Rotatable bonds: 10
Heavy atoms: 60
Formal charge: 0
Complexity: 1,620

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Compound notes

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